First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires

Abstract:

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The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab inito quantum-mechanical calculations of the electron transport properties of porphyrin oligomers sandwiched between two gold electrodes. The results show that porphyrin oligomers are good candidates for long-range conduction wires. In particular, the decay of conductance of porphyrin oligomers does not follow the exponential relation. The electron transport behavior was analyzed from the molecular projected self-consistent Hamiltonian states and the electron transmission spectra of the molecular junctions.

Info:

Periodical:

Materials Science Forum (Volumes 663-665)

Edited by:

Yuan Ming Huang

Pages:

616-619

DOI:

10.4028/www.scientific.net/MSF.663-665.616

Citation:

Y. W. Li et al., "First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires", Materials Science Forum, Vols. 663-665, pp. 616-619, 2011

Online since:

November 2010

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Price:

$35.00

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